5-(2-chloroethyl)-N-(3-propoxypropyl)-1,3,4-oxadiazol-2-amine

C10H18ClN3O2 — CID 106958290

IUPAC5-(2-chloroethyl)-N-(3-propoxypropyl)-1,3,4-oxadiazol-2-amine
SMILESCCCOCCCNc1nnc(CCCl)o1
InChIInChI=1S/C10H18ClN3O2/c1-2-7-15-8-3-6-12-10-14-13-9(16-10)4-5-11/h2-8H2,1H3,(H,12,14)
InChIKeyBMWCYQDUKPLUBO-UHFFFAOYSA-N
MW247.73 g/mol
LogP2.08
Rot. Bonds9

About 5-(2-chloroethyl)-N-(3-propoxypropyl)-1,3,4-oxadiazol-2-amine

5-(2-chloroethyl)-N-(3-propoxypropyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106958290) has the molecular formula C10H18ClN3O2 and a molecular weight of 247.73 g/mol. Its IUPAC name is 5-(2-chloroethyl)-N-(3-propoxypropyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-chloroethyl)-N-(3-propoxypropyl)-1,3,4-oxadiazol-2-amine
PubChem CID106958290
Molecular FormulaC10H18ClN3O2
Molecular Weight247.73 g/mol
Exact Mass247.11
IUPAC Name5-(2-chloroethyl)-N-(3-propoxypropyl)-1,3,4-oxadiazol-2-amine
SMILESCCCOCCCNc1nnc(CCCl)o1
InChIInChI=1S/C10H18ClN3O2/c1-2-7-15-8-3-6-12-10-14-13-9(16-10)4-5-11/h2-8H2,1H3,(H,12,14)
InChIKeyBMWCYQDUKPLUBO-UHFFFAOYSA-N
XLogP2.08
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(2-chloroethyl)-N-propyl-1,3,4-oxadiazol-2-amine
CID 106956296
5-[(propan-2-ylamino)methyl]-N-(3-propoxypropyl)-1,3,4-oxadiazol-2-amine
CID 106963665
5-(chloromethyl)-N-(3-methoxypropyl)-1,3,4-oxadiazol-2-amine
CID 106956546
2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate
CID 106958370
N-(3-ethoxypropyl)-5-(ethylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106967947
N-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]methanesulfonamide
CID 106956708
5-(2-chloroethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine
CID 107819573
2-(2-chloroethyl)-5-propyl-1,3,4-oxadiazole
CID 43513170
2-methyl-N-[2-[5-(2-propoxyethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62716856
4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol
CID 106956869
5-(2-chloroethyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106413122
5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106957536

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-N-(3-propoxypropyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-chloroethyl)-N-(3-propoxypropyl)-1,3,4-oxadiazol-2-amine (CID 106958290) is 5-(2-chloroethyl)-N-(3-propoxypropyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-chloroethyl)-N-(3-propoxypropyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-chloroethyl)-N-(3-propoxypropyl)-1,3,4-oxadiazol-2-amine is CCCOCCCNc1nnc(CCCl)o1.
What is the InChIKey of 5-(2-chloroethyl)-N-(3-propoxypropyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is BMWCYQDUKPLUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O2/c1-2-7-15-8-3-6-12-10-14-13-9(16-10)4-5-11/h2-8H2,1H3,(H,12,14).
What are the key properties of 5-(2-chloroethyl)-N-(3-propoxypropyl)-1,3,4-oxadiazol-2-amine?
5-(2-chloroethyl)-N-(3-propoxypropyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 247.73 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-N-(3-propoxypropyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106958290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).